[1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate

C20H18BrNO8S — CID 58481897

IUPAC[1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCOc1ccc(S(=O)(=O)CC(OC(=O)ON2C(=O)CCC2=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H18BrNO8S/c1-28-15-6-8-16(9-7-15)31(26,27)12-17(13-2-4-14(21)5-3-13)29-20(25)30-22-18(23)10-11-19(22)24/h2-9,17H,10-12H2,1H3
InChIKeyFRILFKXROGYSJS-UHFFFAOYSA-N
MW512.33 g/mol
LogP3.19
Rot. Bonds7

About [1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate

[1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 58481897) has the molecular formula C20H18BrNO8S and a molecular weight of 512.33 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID58481897
Molecular FormulaC20H18BrNO8S
Molecular Weight512.33 g/mol
Exact Mass510.99
IUPAC Name[1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCOc1ccc(S(=O)(=O)CC(OC(=O)ON2C(=O)CCC2=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H18BrNO8S/c1-28-15-6-8-16(9-7-15)31(26,27)12-17(13-2-4-14(21)5-3-13)29-20(25)30-22-18(23)10-11-19(22)24/h2-9,17H,10-12H2,1H3
InChIKeyFRILFKXROGYSJS-UHFFFAOYSA-N
XLogP3.19
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 122592307
N-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 59957311
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate
CID 15690079
[1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 118891118
4-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16553768
(2,5-dioxopyrrolidin-1-yl) 5-methoxypentan-2-yl carbonate
CID 175750111
4-bromo-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 44903369
1-bromo-4-(2-methylpropylsulfonyl)benzene
CID 56776816
1-cyclopropyl-2-(4-methoxyphenyl)sulfonylethanone
CID 64642343
1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene
CID 65000790
(2,5-dioxopyrrolidin-1-yl) 4-[(4-methylphenyl)methyl]benzoate;ethane;1-methoxy-4-methylbenzene
CID 144616966

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate?
The IUPAC name of [1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate (CID 58481897) is [1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate.
What is the SMILES notation for [1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate?
The canonical SMILES for [1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate is COc1ccc(S(=O)(=O)CC(OC(=O)ON2C(=O)CCC2=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate?
The InChIKey is FRILFKXROGYSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO8S/c1-28-15-6-8-16(9-7-15)31(26,27)12-17(13-2-4-14(21)5-3-13)29-20(25)30-22-18(23)10-11-19(22)24/h2-9,17H,10-12H2,1H3.
What are the key properties of [1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate?
[1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 512.33 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2-(4-methoxyphenyl)sulfonylethyl] (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 58481897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).